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Compound Detail

CHEMBL1095551

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CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(Br)c1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095551
Phase Preclinical
Structure Type MOL
InChI Key ZCTHJSDWJKPSDE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

558.6
MW (Da)
8.42
ALogP
4
HBA
1
HBD
83.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40BrN3O3
MW 558.56
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 6.0 6.0 1010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 2 IC50 = 1010.0 nM 6.0 Inhibition of CDC25B 20363629

Literature References

PubMed DOI Target Context # Activities
20363629 10.1016/j.bmcl.2010.03.040 M-phase inducer phosphatase 2 1

Data from ChEMBL 36 via Core Engine